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39 #ifndef DIIS_GENERAL_HEADER
40 #define DIIS_GENERAL_HEADER
General DIISManager class that can be used as a base class in implementations of direct inversion in ...
Definition of the main floating-point datatype used; the ergo_real type.
Memory allocation/deallocation routines.
normalMatrix * normalMatrixPtr
Definition: diis_general.cc:81
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
int RemoveOldestIteration()
Definition: diis_general.cc:122
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
int Initialize(int noOfIters)
Definition: diis_general.cc:83
int MaxNoOfIters
Definition: diis_general.h:66
int GetNoOfIters()
Definition: diis_general.cc:74
DIISManager()
Definition: diis_general.cc:48
Definition: diis_general.h:48
normalMatrix ** E_list[2]
Definition: diis_general.h:62
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
Symmetric matrix.
Definition: MatrixBase.h:51
symmMatrix * symmMatrixPtr
Definition: diis_general.cc:80
ergo_real DoScalarProductOfErrorMatrices(const normalMatrix &E1, const normalMatrix &E2)
Definition: diis_general.cc:116
Normal matrix.
Definition: MatrixBase.h:49
Basic OS access utilities.
int MatrixDimension
Definition: diis_general.h:67
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
virtual ~DIISManager()
Definition: diis_general.cc:61
#define LOG_AREA_SCF
Definition: output.h:58
ergo_real * B
Definition: diis_general.h:69
int IterCount
Definition: diis_general.h:68
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
symmMatrix ** F_list[2]
Definition: diis_general.h:61
Functionality for writing output messages to a text file.